(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

C24H30FN5O2 — CID 92619191

IUPAC(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCCCC(=O)N1CCC(c2nc(NC)cc([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)n2)CC1
InChIInChI=1S/C24H30FN5O2/c1-3-4-22(31)29-11-9-16(10-12-29)24-27-20(14-21(26-2)28-24)17-13-23(32)30(15-17)19-7-5-18(25)6-8-19/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3,(H,26,27,28)/t17-/m1/s1
InChIKeyXGPIYWKZTLUMOE-QGZVFWFLSA-N
MW439.54 g/mol
LogP3.68
Rot. Bonds6

About (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 92619191) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID92619191
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCCCC(=O)N1CCC(c2nc(NC)cc([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)n2)CC1
InChIInChI=1S/C24H30FN5O2/c1-3-4-22(31)29-11-9-16(10-12-29)24-27-20(14-21(26-2)28-24)17-13-23(32)30(15-17)19-7-5-18(25)6-8-19/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3,(H,26,27,28)/t17-/m1/s1
InChIKeyXGPIYWKZTLUMOE-QGZVFWFLSA-N
XLogP3.68
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619299
4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 110250887
(4S)-4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 92619325
4-[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-methylpyrrolidin-2-one
CID 110250901
1-(4-fluorophenyl)-4-[2-[[(4-fluorophenyl)methyl-methylamino]methyl]-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-one
CID 110088842
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylcyclohexanecarboxamide
CID 110088824
N-[[4-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 92621056
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide
CID 110088837
(4R)-4-[2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6-(methylamino)pyrimidin-4-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 95802304
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
CID 110088818
1-(4-fluorophenyl)-4-[6-(methylamino)-2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110250831
1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110218953

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 92619191) is (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is CCCC(=O)N1CCC(c2nc(NC)cc([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)n2)CC1.
What is the InChIKey of (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is XGPIYWKZTLUMOE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-3-4-22(31)29-11-9-16(10-12-29)24-27-20(14-21(26-2)28-24)17-13-23(32)30(15-17)19-7-5-18(25)6-8-19/h5-8,14,16-17H,3-4,9-13,15H2,1-2H3,(H,26,27,28)/t17-/m1/s1.
What are the key properties of (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 439.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 92619191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).